benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

C38H33F2N5O6 — CID 10652253

About benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (PubChem CID 10652253) has the molecular formula C38H33F2N5O6 and a molecular weight of 693.71 g/mol. Its IUPAC name is benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
• PubChem CID: 10652253
• Molecular Formula: C38H33F2N5O6
• Molecular Weight: 693.71 g/mol
• Exact Mass: 693.24
• IUPAC Name: benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
• SMILES: O=C(Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
• InChI: InChI=1S/C38H33F2N5O6/c39-38(40,36(49)42-22-27-15-7-2-8-16-27)33(47)30(21-26-13-5-1-6-14-26)43-32(46)24-45-34(29-19-11-4-12-20-29)41-23-31(35(45)48)44-37(50)51-25-28-17-9-3-10-18-28/h1-20,23,30H,21-22,24-25H2,(H,42,49)(H,43,46)(H,44,50)
• InChIKey: STDVGHLDSUFJSH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 148.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.71
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The IUPAC name of benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (CID 10652253) is benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The canonical SMILES for benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is O=C(Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1.

What is the InChIKey of benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The InChIKey is STDVGHLDSUFJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N5O6/c39-38(40,36(49)42-22-27-15-7-2-8-16-27)33(47)30(21-26-13-5-1-6-14-26)43-32(46)24-45-34(29-19-11-4-12-20-29)41-23-31(35(45)48)44-37(50)51-25-28-17-9-3-10-18-28/h1-20,23,30H,21-22,24-25H2,(H,42,49)(H,43,46)(H,44,50).

What are the key properties of benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate has a molecular weight of 693.71 g/mol, XLogP of 4.91, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 10652253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).